BDBM50379623 CHEMBL2011344

SMILES: C1CN(CCO1)c1ccnc(Nc2ncc(s2)-c2cncc(c2)-c2cccnc2)c1

InChI Key: InChIKey=NWDVUFMFJOBAFA-UHFFFAOYSA-N

Data: 3 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50379623   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM50379623 (CHEMBL2011344) Show SMILES C1CN(CCO1)c1ccnc(Nc2ncc(s2)-c2cncc(c2)-c2cccnc2)c1 Show InChI InChI=1S/C22H20N6OS/c1-2-16(12-23-4-1)17-10-18(14-24-13-17)20-15-26-22(30-20)27-21-11-19(3-5-25-21)28-6-8-29-9-7-28/h1-5,10-15H,6-9H2,(H,25,26,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of CHK1 by time resolved fluorescence assay				Bioorg Med Chem Lett 22: 2613-9 (2012) Article DOI: 10.1016/j.bmcl.2012.01.120 BindingDB Entry DOI: 10.7270/Q23B615X
					More data for this Ligand-Target Pair				3D Structure (docked)
Cyclin-dependent kinase 7 (Homo sapiens (Human))	BDBM50379623 (CHEMBL2011344) Show SMILES C1CN(CCO1)c1ccnc(Nc2ncc(s2)-c2cncc(c2)-c2cccnc2)c1 Show InChI InChI=1S/C22H20N6OS/c1-2-16(12-23-4-1)17-10-18(14-24-13-17)20-15-26-22(30-20)27-21-11-19(3-5-25-21)28-6-8-29-9-7-28/h1-5,10-15H,6-9H2,(H,25,26,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of CDK7				Bioorg Med Chem Lett 22: 2613-9 (2012) Article DOI: 10.1016/j.bmcl.2012.01.120 BindingDB Entry DOI: 10.7270/Q23B615X
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase Chk1 (Homo sapiens (Human))	BDBM50379623 (CHEMBL2011344) Show SMILES C1CN(CCO1)c1ccnc(Nc2ncc(s2)-c2cncc(c2)-c2cccnc2)c1 Show InChI InChI=1S/C22H20N6OS/c1-2-16(12-23-4-1)17-10-18(14-24-13-17)20-15-26-22(30-20)27-21-11-19(3-5-25-21)28-6-8-29-9-7-28/h1-5,10-15H,6-9H2,(H,25,26,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Competitive inhibition of Chk1 in presence of higher ATP levels				Bioorg Med Chem Lett 22: 2609-12 (2012) Article DOI: 10.1016/j.bmcl.2012.01.110 BindingDB Entry DOI: 10.7270/Q22F7PFG
					More data for this Ligand-Target Pair				3D Structure (docked)